4-(chloromethyl)-1-fluoro-2-methoxybenzene

• ChemBase ID: 179953
• Molecular Formular: C8H8ClFO
• Molecular Mass: 174.5999232
• Monoisotopic Mass: 174.02477078
• SMILES: C(c1cc(c(cc1)F)OC)Cl
• Canonical SMILES: COc1cc(CCl)ccc1F
• InChI: InChI=1S/C8H8ClFO/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4H,5H2,1H3
• InChIKey: YCMHNQSQSFDIQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1-fluoro-2-methoxybenzene
• IUPAC Traditional name: 4-(chloromethyl)-1-fluoro-2-methoxybenzene
• Synonyms: 3-Methoxy-4-fluorobenzyl chloride; 4-(Chloromethyl)-1-fluoro-2-methoxybenzene

Database IDs

• CAS Number: 276861-59-7
• PubChem SID: 164235863
• PubChem CID: 17964239

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5455186
• LogD (pH = 7.4): 2.5455186
• Log P: 2.5455186
• Molar Refractivity: 42.6045 cm^3
• Polarizability: 16.226957 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%